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PUBCHEM-ZINC05419352

 MMsINC code: MMs03263218
Type: Neutral
Formula: C9H13N3O2S
SMILES:   S(Cc1c[nH+]c(C)c([O-])c1CO)C(N)=N
InChI:   InChI=1/C9H13N3O2S/c1-5-8(14)7(3-13)6(2-12-5)4-15-9(10)11/h2,13-14H,3-4H2,1H3,(H3,10,11)

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Potential Energy
Epot(MMFF94)=18.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.288 g/mol  logS: -1.58598  SlogP: 1.10469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739819  Sterimol/B1: 2.99672  Sterimol/B2: 3.3232  Sterimol/B3: 3.53761
  Sterimol/B4: 5.14448  Sterimol/L: 13.5124 
 
 Surface and Volume Properties
  Accessible surface: 430.882  Positive charged surface: 296.598  Negative charged surface: 134.285  Volume: 204.75
  Hydrophobic surface: 152.866  Hydrophilic surface: 278.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.